(4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate

C14H17N3O2 — CID 102205360

IUPAC(4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)13(18)19-10-17-9-12(15-16-17)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyXGQLQSJCNOHMCO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.49
Rot. Bonds3

About (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate

(4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 102205360) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate
PubChem CID102205360
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)13(18)19-10-17-9-12(15-16-17)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyXGQLQSJCNOHMCO-UHFFFAOYSA-N
XLogP2.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate (CID 102205360) is (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(-c2ccccc2)nn1.
What is the InChIKey of (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is XGQLQSJCNOHMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)13(18)19-10-17-9-12(15-16-17)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate?
(4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 259.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyltriazol-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102205360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).